用少量数据训练神经网络,快速适配不同条件下的共聚物相容剂设计。
Reducing Data Requirements for Sequence-Property Prediction in Copolymer Compatibilizers via Deep Neural Network Tuning
- 用低精度数据训练模型,再快速调优到新条件。
- 仅需极少新数据即可实现高精度界面张力预测。
- 适合材料设计、聚合物回收等需要快速适配的场景。
序列控制型聚合物有望结合合成聚合物的化学多样性与生物蛋白的精确序列功能,但其设计极为困难,因缺乏类似蛋白质的大规模相关演化数据集。本文提出一种新AI策略,显著降低设计共聚物相容剂所需的数据量。聚焦于相容剂重复单元序列与其降低不同聚合物域间界面张力的能力之间的关系。由于最优序列受浓度和化学结构影响极大,传统方法需为每种条件构建独立数据集。本研究证明:一个在特定条件下用低精度数据训练的深度神经网络,可通过快速调优,实现对另一组条件的高精度预测,所需新数据远少于常规方法。该“预训练-调优”范式可使单一低精度数据集加速多个相关系统的预测与设计。长远看,或可借助快速粗粒度模拟的AI洞察,推动基于原子级精度的定量设计。
原文摘要 · Abstract (English)
Synthetic sequence-controlled polymers promise to transform polymer science by combining the chemical versatility of synthetic polymers with the precise sequence-mediated functionality of biological proteins. However, design of these materials has proven extraordinarily challenging, because they lack the massive datasets of closely related evolved molecules that accelerate design of proteins. Here we report on a new Artifical Intelligence strategy to dramatically reduce the amount of data necessary to accelerate these materials' design. We focus on data connecting the repeat-unit-sequence of a \emph{compatibilizer} molecule to its ability to reduce the interfacial tension between distinct polymer domains. The optimal sequence of these molecules, which are essential for applications such as mixed-waste polymer recycling, depends strongly on variables such as concentration and chemical details of the polymer. With current methods, this would demand an entirely distinct dataset to enable design at each condition. Here we show that a deep neural network trained on low-fidelity data for sequence/interfacial tension relations at one set of conditions can be rapidly tuned to make higher-fidelity predictions at a distinct set of conditions, requiring far less data that would ordinarily be needed. This priming-and-tuning approach should allow a single low-fidelity parent dataset to dramatically accelerate prediction and design in an entire constellation of related systems. In the long run, it may also provide an approach to bootstrapping quantitative atomistic design with AI insights from fast, coarse simulations.
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